4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C16H15ClFN7O — CID 165112359

IUPAC4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C16H15ClFN7O/c1-2-25-8-9(6-21-25)22-16-20-7-10(14(19)26)15(24-16)23-13-11(17)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,19,26)(H2,20,22,23,24)
InChIKeyAHPYELYZKZRKPS-UHFFFAOYSA-N
MW375.80 g/mol
LogP3.07
Rot. Bonds6

About 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112359) has the molecular formula C16H15ClFN7O and a molecular weight of 375.80 g/mol. Its IUPAC name is 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112359
Molecular FormulaC16H15ClFN7O
Molecular Weight375.80 g/mol
Exact Mass375.10
IUPAC Name4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C16H15ClFN7O/c1-2-25-8-9(6-21-25)22-16-20-7-10(14(19)26)15(24-16)23-13-11(17)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,19,26)(H2,20,22,23,24)
InChIKeyAHPYELYZKZRKPS-UHFFFAOYSA-N
XLogP3.07
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.80
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112359) is 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1.
What is the InChIKey of 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is AHPYELYZKZRKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN7O/c1-2-25-8-9(6-21-25)22-16-20-7-10(14(19)26)15(24-16)23-13-11(17)4-3-5-12(13)18/h3-8H,2H2,1H3,(H2,19,26)(H2,20,22,23,24).
What are the key properties of 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 375.80 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluoroanilino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).